De Fazio Dario, Aquilanti Vincenzo, Cavalli Simonetta, Aguilar Antonio, Lucas Josep M
Istituto di Metodologie Inorganiche e dei Plasmi, CNR, 00016 Roma, Italy.
J Chem Phys. 2008 Aug 14;129(6):064303. doi: 10.1063/1.2964103.
In this paper, we present the results of a theoretical investigation on the dynamics of the title reaction at collision energies below 1.2 kcal/mol using rigorous quantum reactive scattering calculations. Vibrationally resolved integral and differential cross sections, as well as product rotational distributions, have been calculated using two electronically adiabatic potential energy surfaces, developed by us on the basis of semiempirical modifications of the entrance channel. In particular, we focus our attention on the role of the exothermicity and of the exit channel region of the interaction on the experimental observables. From the comparison between the theoretical results, insight about the main mechanisms governing the reaction is extracted, especially regarding the bimodal structure of the HF(v = 2) nascent rotational state distributions. A good overall agreement with molecular beam scattering experiments has been obtained.
在本文中，我们使用严格的量子反应散射计算方法，给出了在碰撞能量低于1.2千卡/摩尔时标题反应动力学的理论研究结果。我们基于入口通道的半经验修正开发了两个电子绝热势能面，利用它们计算了振动分辨的积分和微分截面以及产物转动分布。特别地，我们关注相互作用的放热性和出口通道区域对实验可观测量的作用。通过理论结果之间的比较，提取了关于控制反应的主要机制的见解，特别是关于HF（v = 2）初生态转动态分布的双峰结构。理论结果与分子束散射实验取得了良好的总体一致性。
